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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

On the first-excursion probability in stationary narrow-band random vibration. II.

The first-excursion probability of a stationary narrow-band Gaussian process with mean zero has been studied. Within the framework of point process approach, series approximations derived from the theory of random points and approximations based on the maximum entropy principle have been developed. With the aid of numerical examples, merits of the approximations proposed previously as well as of those developed in this paper have been compared. The results indicate that the maximum entropy principle has not produced satisfactory approximations but the approximation based on nonapproaching random points is found to be the best among all the approximations proposed herein. A conclusion drawn from the present and the previous studies is that the point process approach produces a number of useful approximations for the first-excursion probability, particularly those based on the concepts of the Markov process, the clump-size, and the nonapproaching random points.

Yang, J.-N.↗
NASA NTRS1995

The No Vibrational Fundamental Band: Temperature Dependence of N2-Broadening Coefficients

Rovibrational spectra of the vibrational fundamental of nitric oxide have been recorded under N2-broadening conditions at 0.0056 cm(exp-1) resolution using the Solar McMath FTS at the Kitt Peak National Observatory. The temperature range for the experiments was 296 K to 183 K. The 30 cm absorption cell used for the measurements is cooled with a helium compressor and can operate at temperatures down to 60 K; vibration isolation of the cell allows its use with high performance Fourier Transform Spectrometers. From these spectra, N2-broadened line widths have been determined thru m = 16.5. Qualitative as well as quantitative discrepancies are observed between our experimental determinations of the temperature dependence of the broadening and theoretical calculations.

Spencer, M. N.↗
NASA NTRS1991

Vibration-rotation bands of CH in the solar infrared spectrum and the solar carbon abundance

High resolution solar spectra obtained from the ATMOS Fourier Transform Spectrometer (Spacelab 3 flight on April 29-May 6, 1985) have made it possible to identify and measure a large number of lines of the vibration-rotation fundamental bands of the X2 Pi state of CH. From about 100 lines of the 1-0, 2-1, and 3-2 bands and adopting theoretical transition probabilities, a solar carbon abundance of 8.60 + or - 0.05 is derived. This value is compared with new results inferred from other carbon abundance indicators. The final recommended solar abundance of carbon is 8.60 + or - 0.05.

Grevesse, N.↗
NASA NTRS1983

Absolute band strengths of halocarbons F-11 and F-12 in the 8- to 16-micron region

The infrared strengths of three vibrational band systems of halocarbon F-11 and four vibrational band systems of halocarbon F-12 in the 'atmospheric window' between 8 and 16 microns were measured at 296 + or - 1 K using a Fourier transform infrared spectrometer. These results were obtained at a maximum instrumental resolution of 0.06/cm. The measurements of the total infrared band strengths for F-11 and F-12 would indicate approximately 17% and 5% greater absorbance, respectively, than those strengths used in recent greenhouse warming calculations by Ramanathan (1975), Wang et al. (1976), and Lacis et al. (1981), and consequently, a corresponding increase in the possible atmospheric warming effect by these halocarbons.

Kagann, R. H.↗
NASA NTRS1985

HCl vibrational fundamental band - Line intensities and temperature dependence of self-broadening coefficients

Self-broadening in the vibrational fundamental of HCl is inversely proportional to the temperature for transitions which lie near the Boltzmann rotational maximum and becomes monotonically less temperature-dependent as the rotational quantum number increases. The rotationless transition moment was found to have the value of 5.57 + or - 0.13 x 10 to the -3rd (Debye)-squared and the first Herman-Wallis factor, C = -2.543 + or - 0.019 x 10 to the -2nd.

Chackerian, C., Jr.↗
NASA NTRS2006

On the Discovery of CO Nighttime Emissions on Titan by Cassini/VIMS: Derived Stratospheric Abundances and Geological Implications

We present a quantitative analysis of CO thermal emissions discovered on the nightside of Titan by Baines et al. [2005. The atmospheres of Saturn and Titan in the near-infrared: First results of Cassini/VIMS. Earth, Moon, and Planets, 96, 119-147] in Cassini/VIMS spectral imagery. We identify these emission features as the P and R branches of the 1-0 vibrational band of carbon monoxide (CO) near 4.65 microns. For CH3D, the prominent Q branch of the nu(2) fundamental band of CH3D near 4.55 microns is apparent. CO2 emissions from the strong nu(3) vibrational band are virtually absent, indicating a CO2 abundance several orders of magnitude less than CO, in agreement with previous investigations. Analysis of CO emission spectra obtained over a variety of altitudes on Titan's nightside limb indicates that the stratospheric abundance of CO is 32 +/- 15 ppm, and together with other recent determinations, suggests a vertical distribution of CO nearly constant at this value from the surface throughout the troposphere to at least the stratopause near 300 km altitude. The corresponding total atmospheric content of CO in Titan is similar to 2.9 +/- 1.5 x 10(exp 14) kg. Given the long lifetime of CO in the oxygen-poor Titan atmosphere (similar to 0.5-1.0 Gyr), we find a mean CO atmospheric production rate of 6 +/- 3 x 10(exp 5) kg yr(exp -1). Given the lack of primordial heavy noble gases observed by Huygens [Niemann et al., 2005. The abundances of constituents of Titan's atmosphere from the GCMS on the Huygens probe. Nature, 438, 779-784], the primary source of atmospheric CO is likely surface emissions. The implied CO/CH4 mixing ratio of near-surface material is 1.8 +/- 0.9 x 10(exp -4), based on an average methane surface emission rate over the past 0.5 Gyr of 1.3 x 10(exp -13) gm cm(exp -2) s(exp -1) as required to balance hydrocarbon haze production via methane photolysis [Wilson and Atreya, 2004. Current state of modeling the photochemistry of Titan's mutually dependent atmosphere and ionosphere. J. Geophys. Res. 109, E06002 Doi: 10.1029/2003JE002181]. This low CO/CH4 ratio is much lower than expected for the sub-nebular formation region of Titan and supports the hypothesis [e.g., Atreya et al., 2005. Methane on Titan: photochemical-meteorological-hydrogeochemical cycle. Bull. Am. Astron. Soc. 37, 735] that the conversion of primordial CO and other carbon-bearing materials into CH4-enriched clathrate-hydrates occurs within the deep interior of Titan via the release of hydrogen through the serpentinization process followed by Fischer-Tropsch catalysis. The time-averaged predicted emission rate of methane-rich surface materials is approximately 0.02 km(exp 3) yr (exp -1), a value significantly lower than the rate of silicate lava production for the Earth and Venus, but nonetheless indicative of significant geological processes reshaping the surface of Titan.

carbon compounds↗
NASA NTRSDate not supplied

Using Anharmonic PAH Vibrational Spectra to Simulate Fully Anharmonic Cascade Emission Spectra

In recent years, we have developed vibrational second-order perturbation theory (VPT2) approaches that can be applied to very large molecules, such as polycyclic aromatic hydrocarbon (PAH) molecules. One of the main difficulties in applying standard VPT2 methods to PAHs is the large number of Fermi resonances that occur, especially in the C-H stretching region of the infrared spectrum. In order to properly account for these resonances, it is necessary to set up resonance polyads for each irreducible representation of the symmetry point group to which the molecule belongs, and for specific wavenumber regions, such as the C-H stretching region. Diagonalization of the polyads allows us to determine vibrational band positions, the intensity sharing due to the resonances, and hence there will be many more vibrational bands present than there are C-H bonds. Using these data, a library of fully anharmonic temperature-dependent spectra, with proper treatment of polyad resonances, can be determined and subsequently used to model the cascade emission spectra of PAH molecules – the type of spectra directly observed by astronomers. The theoretical approach will be described, with comparison to experiment where possible, and the latest fully anharmonic PAH cascade emission spectra will be discussed.

Timothy J Lee↗
NASA NTRS1989

Theoretical study of the dipole moment function of the X2Sigma(+) state of CN

The X2Sigma(+) state dipole moment function of CN is determined from accurate ab initio calculations. The calculated Einstein coefficient of 13.0 /s for the fundamental 1-0 vibrational band is in excellent agreement with the value measured by Treffers (1975) using a King furnace. The theoretical vibrational band strengths should be valuable in interpreting the fluorescence spectrum of CN in comets.

Langhoff, Stephen R.↗
NASA NTRS1998

Line Assignments and Position Measurements in Several Weak CO2 Bands between 4590 /cm and 7930/ cm

A substantial set of CO2 spectra from 4500 to 12000 /cm has been obtained at Ames with 1500 m path length using a Bomem DA8 FTS. The signal/noise was improved compared to prior spectra obtained in this laboratory by including a filter wheel limiting the band-pass of each spectrum to several hundred/cm. We have measured positions of lines in several weak bands not previously resolved in laboratory spectra. Using our positions and assignments of lines of the Q branch of the 31103-00001 vibrational band at 4591/cm, we have re-determined the rotational constants for the 31103f levels. Q-branch lines of this band were previously observed, but misassigned, in Venus spectra by Mandin. The current HITRAN values of the rotational constants for this level are incorrect due to the Q-branch misassignments. Our prior measurements of the 21122-00001 vibrational band at 7901/cm were limited to Q- and R-branch lines; with the improved signal/noise of these new spectra we have now measured lines in the weaker P branch.

Giver, L. P.↗
NASA NTRS1981

Statistical equilibrium in cometary C2. III - Triplet-singlet, Phillips, Ballik-Ramsay, and Mulliken bands

A new series of vibrational bands is predicted which arises from transitions between the lowest electron states of the triplet and singlet states of homonuclear C2. The predictions are useful for C2 identifications and for disentangling congested low resolution spectra that characterize new observations. Predictions are also made for Mulliken, Phillips, and Ballik-Ramsay band sequences, and all calculations are made with the assumed molecular constants and computational methods of KSO-II.

Swamy, K. S. K.↗
DOE OSTI2023

High-resolution rovibrational spectroscopy of trans -formic acid in the v 1 OH stretching fundamental: Dark state coupling and evidence for charge delocalization dynamics

High-resolution infrared (IR) reduced-Doppler absorption spectra of jet-cooled gas phase trans-formic acid in the v 1 OH stretching fundamental region are reported for the first time, obtained by supersonically expanding trans- formic acid/Ar mixtures through a slit jet nozzle source and rotationally cooling to T rot ≈ 10.9(5) K, with ab- sorption signals recorded by high-resolution difference-frequency IR absorption spectroscopy. Two a/b-type rovibrational bands of comparable intensity, one ~10-fold weaker b-type band, and one ~6-fold weaker a-type band are observed, with vibrational band origins at 3570.493(5), 3566.793(5), 3560.032(9), and 3534.6869(2) cm –1 , respectively. Based on previous Raman jet spectroscopic work by Nejad and Sibert [A. Nejad, E.L. Sibert III, The Raman jet spectrum of trans-formic acid and its deuterated isotopologs: Combining theory and experi- ment to extend the vibrational database, J. Chem. Phys. 154(6) (2021) 064301.], these four rovibrational bands have been assigned to v 1 , (v 2 + v 7 ), (v 6 + 2v 7 + 2v 9 ), and 2v 3 , respectively. Specifically, two of the three upper dark states (2 1 7 1 (a') and 6 1 7 2 9 2 (a')) are close enough to the “bright” 1 1 (a') state to facilitate strong anharmonic resonance interactions, which results in intensity mixing into the two zero-order bands that would otherwise be “dark”. Furthermore, our high-resolution spectral analysis reveals that there are local rotational crossings be- tween these zero-order 1 1 and 2 1 7 1 states resulting in extra lines (i.e., some upper levels in the nominally v 1 band have majority zero-order 2 1 7 1 state character). This motivates development of a 3 coupled state (1 1 , 2 1 7 1 , and 6 1 7 2 9 2 ) picture to aid in the spectral analysis, which is able to match all 3 observed band origins and relative band intensities, as well as indicate the necessity of multistate (> 2) coupling. Though limited by range of J and Ka levels (J’ ≤ 9 and K a ’ ≤ 3) populated at supersonic jet temperatures, this work offers first precision spec- troscopic analysis of trans-formic acid in the v 1 OH stretch region, which should aid in assignment of the more complete yet highly congested room temperature FTIR spectra. Lastly, and in sharp contrast to the spectral complexity in the three predominantly b-type bands, the lone a-type 2v 3 rovibrational band at 3534.6869(2) cm –1 is well described by a simple, rigid asymmetric top Hamiltonian.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Non-LTE models of Titan's upper atmosphere

Models for the thermal structure of Titan's upper atmosphere, between 0.1 mbar and 0.01 nbar are presented. The calculations include non-LTE heating/cooling in the rotation-vibration bands of CH4, C2H2, and C2H6, absorption of solar IR radiation in the near-IR bands of CH4 and subsequent cascading to the nu-4 band of CH4, absorption of solar EUV and UV radiation, thermal conduction and cooling by HCN rotational lines. Unlike earlier models, the calculated exospheric temperature agrees well with observations, because of the importance of HCN cooling. The calculations predict a well-developed mesopause with a temperature of 135-140 K at an altitude of approximately 600 km and pressure of about 0.1 microbar. The mesopause is at a higher pressure than predicted by earlier calculations because non-LTE radiative transfer in the rotation-vibration bands of CH4, C2H2, and C2H6 is treated in an accurate manner. The accuracy of the LTE approximation for source functions and heating rates is discussed.

Yelle, Roger V.↗
DOE OSTI2020

Influence of soluble oligomeric aluminum on precipitation in the Al-KOH-H2O system

The role of oligomeric aluminate (Al(OH)4-) species in the precipitation of aluminum phases such as gibbsite (a-Al(OH)3) from aqueous hydroxide solutions remains unclear and difficult to probe directly, despite its importance to developing accurate predictions of Al solubility in highly alkaline systems. Precipitation in this system entails a transition from predominantly tetrahedrally coordinated Al species in solution to octahedrally coordinated Al in gibbsite. Here we report a quantitative study of dissolved Al in the Al-KOH-H2O system using a combination of molecular spectroscopies. We established a relationship between changes in 27Al NMR chemical shifts and the relative intensity of Raman vibrational bands, indicative of variations in the ensemble speciation of Al in solution, and the formation of unique contact ion pair interactions with the aluminate dimer, Al2O(OH)62 . A strong correlation between the extent of Al oligomerization and the amount of solvated Al was demonstrated by systematically varying the KOH:Al molar ratio. The concentration of dissolved oligomeric Al in solution also directly impacted the particle size and morphology of gibbsite; high concentrations of dimeric Al2O(OH)62-, yielded smaller and more numerous anhedral to subhedral gibbsite particles, while low concentrations yielded fewer and larger euhedral gibbsite platelets. The collective observations suggest a key role of the Al2O(OH)62- dimer in promoting gibbsite precipitation from solution, where the potassium ion-paired dimer possibly catalyzes a more rapid transformation of Al coordination from tetrahedral in solution to octahedral in gibbsite.

Dembowski, Mateusz↗
NASA NTRS1978

Identification of the nu-2 vibration-rotation band of ammonia in ground level solar spectra

Comparison of infrared solar spectra in the 750 to 950 kayser region obtained during sunrise and sunset shows that a number of features due to the nu-2 NH3 band are present on the sunset spectra but are indicated by only a trace on the sunrise spectra. The sunset path shows approximately 0.007 atm-cm NH3, and the reason for the discrepancy between sunrise and sunset spectra is not known. The ground-based measurements at Denver were obtained with a 0.06 kayser resolution.

Murcray, D. G.↗
NASA NTRS1979

Identification of the V3 vibration-rotation band of CF4 in balloon-borne infrared solar spectra

Infrared solar spectra in the 850 to 1350/cm region, at 0.02/cm resolution, were obtained during a balloon flight made on 27 October 1978 from Alamogordo, New Mexico. Analysis of the 1275-1290/cm region indicates that the atmospheric absorption lines of CH4, N2O, H2O, HNO3 and CO2 near 1283/cm are super-imposed on a broader absorption feature which we interpret as due to the V3 band of CF4. Fine structure of CF4 is also identified. Preliminary estimates from the sunset spectra show approximately 75 pptv CF4 near 25 km.

Goldman, A.↗